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SnO2(110)面厚度测试，CO吸附能结果如下
之前是动最上面一层，后来是底物全固定，吸附能如下（E底物+吸附质-E底物-E吸附质，单位eV）：
3层：最上层动 -240.64-(-225.28)-(-4.68)=-10.68
全固定 -239.89-(224.42)-(-4.68)=-10.79
4层：最上层动 -318.77-(-303.41)-(-4.68)=-10.68
全固定 -318.01-(-302.54)-(-4.68)=-10.79
5层：最上层动 -396.89-(-381.53)-(-4.68)=-10.68
全固定 -396.13-(-380.66)-(-4.68)=-10.79
6层： 最上层动 -475.01-(-459.65)-(-4.68)=-10.68
全固定 -474.25-(-458.79)-(-4.68)=-10.78
吸附能过大，从最上层动变为全固定，吸附能仍然很大，我想可能是CO的能量（-4.68eV）有问题，INCAR、KPOINTS、POSCAR、OSZICAR如下，
SYSTEM = CO
ALGO = Normal
EDIFF = 0.0001
#EDIFFG = -0.02
ENCUT = 400
GGA = PE
IBRION = 2
ICHARG = 2
ISIF = 2
#ISTART = 0
ISMEAR = 0
ISPIN = 2
IVDW = 1
LCHARG = .FALSE.
LDAU = .FALSE.
LORBIT = 11
LREAL = Auto
LWAVE = .TRUE.
NELM = 60
NELMIN = 8
NSW = 100
PREC = Accurate
SIGMA = 0.05
IDIPOL = 4
Automatic mesh
0 ! automatic generating mesh
G
1 1 1
0 0 0 ! no shift of K-mesh
CIF file
1.0
10.0000000000 0.0000000000 0.0000000000
0.0000000000 10.0000000000 0.0000000000
0.0000000000 0.0000000000 10.0000000000
C O
1 1
Selective dynamics
Direct
0.500000000 0.500000000 0.436290026 T T T
0.500000000 0.500000000 0.547829986 T T T
OSZICAR能量不稳定，怀疑是算的有问题，
1 F= -.14742134E+02 E0= -.14742134E+02 d E =-.147421E+02 mag= 0.0002
2 F= -.85834773E+01 E0= -.85834773E+01 d E =0.615866E+01 mag= 0.0000
3 F= -.71293768E+01 E0= -.71293768E+01 d E =0.761276E+01 mag= 0.0000
4 F= -.14646363E+02 E0= -.14646363E+02 d E =0.957715E-01 mag= -0.0000
5 F= -.11125560E+02 E0= -.11125560E+02 d E =0.352080E+01 mag= -0.0000
6 F= -.46830885E+01 E0= -.46830885E+01 d E =0.996327E+01 mag= 0.0000
完整OSZICAR：
N E dE d eps ncg rms rms(c)
DAV: 1 0.481413681333E+02 0.48141E+02 -0.27875E+03 320 0.532E+01
DAV: 2 -0.146229501160E+02 -0.62764E+02 -0.62764E+02 480 0.195E+01
DAV: 3 -0.148820514089E+02 -0.25910E+00 -0.25910E+00 320 0.208E+00
DAV: 4 -0.148827221089E+02 -0.67070E-03 -0.67070E-03 640 0.111E-01
DAV: 5 -0.148827221131E+02 -0.42482E-08 -0.42429E-08 320 0.295E-04 0.106E+01
DAV: 6 -0.977752786450E+01 0.51052E+01 -0.81526E+00 560 0.217E+00 0.431E+00
DAV: 7 -0.130558634397E+02 -0.32783E+01 -0.26503E+00 480 0.100E+00 0.225E+00
DAV: 8 -0.143683679859E+02 -0.13125E+01 -0.69674E-01 480 0.471E-01 0.962E-01
DAV: 9 -0.146679006324E+02 -0.29953E+00 -0.37002E-02 640 0.137E-01 0.409E-01
DAV: 10 -0.147312494544E+02 -0.63349E-01 -0.62168E-03 480 0.601E-02 0.122E-01
DAV: 11 -0.147349148235E+02 -0.36654E-02 -0.23189E-04 640 0.146E-02 0.434E-02
DAV: 12 -0.147381872667E+02 -0.32724E-02 -0.17179E-04 480 0.851E-03 0.248E-02
DAV: 13 -0.147397939537E+02 -0.16067E-02 -0.36532E-04 640 0.104E-02 0.135E-02
DAV: 14 -0.147406490593E+02 -0.85511E-03 -0.70280E-05 320 0.514E-03 0.114E-02
DAV: 15 -0.147416269327E+02 -0.97787E-03 -0.18170E-04 640 0.633E-03 0.621E-03
DAV: 16 -0.147417894221E+02 -0.16249E-03 -0.21145E-05 320 0.248E-03 0.373E-03
DAV: 17 -0.147420902482E+02 -0.30083E-03 -0.16926E-05 320 0.188E-03 0.228E-03
DAV: 18 -0.147421644435E+02 -0.74195E-04 -0.94819E-06 400 0.146E-03
1 F= -.14742134E+02 E0= -.14742134E+02 d E =-.147421E+02 mag= 0.0002
N E dE d eps ncg rms rms(c)
DAV: 1 -0.125315893477E+02 0.22105E+01 -0.28322E+02 320 0.190E+01 0.520E+00
DAV: 2 -0.121235760286E+02 0.40801E+00 -0.50911E+00 640 0.154E+00 0.410E+00
DAV: 3 -0.120064250474E+02 0.11715E+00 -0.23711E+00 320 0.919E-01 0.218E+00
DAV: 4 -0.119482713672E+02 0.58154E-01 -0.49628E-01 320 0.464E-01 0.565E-01
DAV: 5 -0.119520724656E+02 -0.38011E-02 -0.95956E-03 480 0.105E-01 0.160E-01
DAV: 6 -0.119530142001E+02 -0.94173E-03 -0.12583E-03 480 0.259E-02 0.520E-02
DAV: 7 -0.119539148531E+02 -0.90065E-03 -0.14766E-04 480 0.100E-02 0.379E-02
DAV: 8 -0.119554777889E+02 -0.15629E-02 -0.29365E-04 640 0.128E-02 0.172E-02
DAV: 9 -0.119564873083E+02 -0.10095E-02 -0.18114E-04 640 0.861E-03 0.162E-02
DAV: 10 -0.119569318043E+02 -0.44450E-03 -0.50113E-05 480 0.456E-03 0.727E-03
DAV: 11 -0.119572538395E+02 -0.32204E-03 -0.27030E-05 560 0.313E-03 0.544E-03
DAV: 12 -0.119573745759E+02 -0.12074E-03 -0.32301E-06 640 0.143E-03 0.317E-03
DAV: 13 -0.119574413598E+02 -0.66784E-04 -0.26498E-06 640 0.113E-03
2 F= -.85834773E+01 E0= -.85834773E+01 d E =0.615866E+01 mag= 0.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.149325901171E+02 -0.29752E+01 -0.16592E+02 320 0.144E+01 0.371E+00
DAV: 2 -0.147311622572E+02 0.20143E+00 -0.13207E+00 320 0.117E+00 0.210E+00
DAV: 3 -0.146816039609E+02 0.49558E-01 -0.35361E-01 640 0.536E-01 0.974E-01
DAV: 4 -0.146693574199E+02 0.12247E-01 -0.81386E-02 640 0.192E-01 0.380E-01
DAV: 5 -0.146707179871E+02 -0.13606E-02 -0.20709E-03 640 0.382E-02 0.787E-02
DAV: 6 -0.146719084652E+02 -0.11905E-02 -0.15835E-04 640 0.103E-02 0.317E-02
DAV: 7 -0.146746641795E+02 -0.27557E-02 -0.76511E-04 640 0.158E-02 0.224E-02
DAV: 8 -0.146753078286E+02 -0.64365E-03 -0.59185E-05 640 0.470E-03 0.138E-02
DAV: 9 -0.146762999329E+02 -0.99210E-03 -0.13166E-04 640 0.577E-03 0.576E-03
DAV: 10 -0.146765494101E+02 -0.24948E-03 -0.20386E-05 480 0.251E-03 0.413E-03
DAV: 11 -0.146767222781E+02 -0.17287E-03 -0.41868E-06 640 0.135E-03 0.208E-03
DAV: 12 -0.146768163616E+02 -0.94083E-04 -0.37307E-06 480 0.106E-03
3 F= -.71293768E+01 E0= -.71293768E+01 d E =0.761276E+01 mag= 0.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.148017979485E+02 -0.12508E+00 -0.47114E+00 320 0.255E+00 0.808E-01
DAV: 2 -0.147911722576E+02 0.10626E-01 -0.44135E-02 320 0.223E-01 0.457E-01
DAV: 3 -0.147887880109E+02 0.23842E-02 -0.15313E-02 640 0.128E-01 0.177E-01
DAV: 4 -0.147886236374E+02 0.16437E-03 -0.13577E-03 640 0.258E-02 0.897E-02
DAV: 5 -0.147886990536E+02 -0.75416E-04 -0.16672E-04 320 0.105E-02 0.175E-02
DAV: 6 -0.147887547364E+02 -0.55683E-04 -0.51326E-06 320 0.229E-03 0.786E-03
DAV: 7 -0.147888099299E+02 -0.55194E-04 -0.20816E-06 640 0.867E-04 0.429E-03
DAV: 8 -0.147890072427E+02 -0.19731E-03 -0.24033E-05 640 0.260E-03 0.271E-03
DAV: 9 -0.147890839720E+02 -0.76729E-04 -0.49879E-06 480 0.128E-03
4 F= -.14646363E+02 E0= -.14646363E+02 d E =0.957715E-01 mag= -0.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.147147359189E+02 0.74271E-01 -0.50262E+00 320 0.266E+00 0.907E-01
DAV: 2 -0.147019370117E+02 0.12799E-01 -0.53288E-02 640 0.253E-01 0.487E-01
DAV: 3 -0.146987562788E+02 0.31807E-02 -0.18427E-02 480 0.139E-01 0.167E-01
DAV: 4 -0.146986637687E+02 0.92510E-04 -0.81068E-04 320 0.229E-02 0.927E-02
DAV: 5 -0.146987468559E+02 -0.83087E-04 -0.19467E-04 320 0.122E-02 0.168E-02
DAV: 6 -0.146988174373E+02 -0.70581E-04 -0.75030E-06 320 0.289E-03 0.699E-03
DAV: 7 -0.146988797328E+02 -0.62296E-04 -0.19880E-06 320 0.107E-03 0.419E-03
DAV: 8 -0.146990812102E+02 -0.20148E-03 -0.22913E-05 640 0.259E-03 0.313E-03
DAV: 9 -0.146991421937E+02 -0.60983E-04 -0.28640E-06 480 0.104E-03
5 F= -.11125560E+02 E0= -.11125560E+02 d E =0.352080E+01 mag= -0.0000
N E dE d eps ncg rms rms(c)
DAV: 1 -0.148028197015E+02 -0.10374E+00 -0.40965E+00 320 0.240E+00 0.829E-01
DAV: 2 -0.147927460432E+02 0.10074E-01 -0.49443E-02 640 0.243E-01 0.447E-01
DAV: 3 -0.147902001804E+02 0.25459E-02 -0.14931E-02 640 0.124E-01 0.161E-01
DAV: 4 -0.147900869578E+02 0.11322E-03 -0.14050E-03 480 0.269E-02 0.819E-02
DAV: 5 -0.147902100125E+02 -0.12305E-03 -0.10215E-04 480 0.813E-03 0.170E-02
DAV: 6 -0.147902613461E+02 -0.51334E-04 -0.58434E-06 640 0.183E-03 0.489E-03
DAV: 7 -0.147903390193E+02 -0.77673E-04 -0.91606E-06 320 0.196E-03 0.396E-03
DAV: 8 -0.147903948627E+02 -0.55843E-04 -0.53089E-06 640 0.137E-03
6 F= -.46830885E+01 E0= -.46830885E+01 d E =0.996327E+01 mag= 0.0000
求助各位高手，谢谢！
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发表于 Post on 2020-3-20 19:27:53
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